(5Z)-3-cycloheptyl-5-[(5-pyridin-3-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H20N2O2S2 — CID 59571827

IUPAC(5Z)-3-cycloheptyl-5-[(5-pyridin-3-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc(-c3cccnc3)o2)SC(=S)N1C1CCCCCC1
InChIInChI=1S/C20H20N2O2S2/c23-19-18(26-20(25)22(19)15-7-3-1-2-4-8-15)12-16-9-10-17(24-16)14-6-5-11-21-13-14/h5-6,9-13,15H,1-4,7-8H2/b18-12-
InChIKeyPAAVSFWNKZOEDM-PDGQHHTCSA-N
MW384.53 g/mol
LogP5.27
Rot. Bonds3

About (5Z)-3-cycloheptyl-5-[(5-pyridin-3-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-cycloheptyl-5-[(5-pyridin-3-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 59571827) has the molecular formula C20H20N2O2S2 and a molecular weight of 384.53 g/mol. Its IUPAC name is (5Z)-3-cycloheptyl-5-[(5-pyridin-3-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-cycloheptyl-5-[(5-pyridin-3-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID59571827
Molecular FormulaC20H20N2O2S2
Molecular Weight384.53 g/mol
Exact Mass384.10
IUPAC Name(5Z)-3-cycloheptyl-5-[(5-pyridin-3-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc(-c3cccnc3)o2)SC(=S)N1C1CCCCCC1
InChIInChI=1S/C20H20N2O2S2/c23-19-18(26-20(25)22(19)15-7-3-1-2-4-8-15)12-16-9-10-17(24-16)14-6-5-11-21-13-14/h5-6,9-13,15H,1-4,7-8H2/b18-12-
InChIKeyPAAVSFWNKZOEDM-PDGQHHTCSA-N
XLogP5.27
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.53
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-cycloheptyl-5-[(5-pyridin-3-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-cycloheptyl-5-[(5-pyridin-3-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 59571827) is (5Z)-3-cycloheptyl-5-[(5-pyridin-3-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-cycloheptyl-5-[(5-pyridin-3-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-cycloheptyl-5-[(5-pyridin-3-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc(-c3cccnc3)o2)SC(=S)N1C1CCCCCC1.
What is the InChIKey of (5Z)-3-cycloheptyl-5-[(5-pyridin-3-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is PAAVSFWNKZOEDM-PDGQHHTCSA-N. The full InChI is InChI=1S/C20H20N2O2S2/c23-19-18(26-20(25)22(19)15-7-3-1-2-4-8-15)12-16-9-10-17(24-16)14-6-5-11-21-13-14/h5-6,9-13,15H,1-4,7-8H2/b18-12-.
What are the key properties of (5Z)-3-cycloheptyl-5-[(5-pyridin-3-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-cycloheptyl-5-[(5-pyridin-3-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 384.53 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-cycloheptyl-5-[(5-pyridin-3-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 59571827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).